N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 769772
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H20N2O4/c1-21(10-12-6-7-16-17(8-12)25-11-24-16)19(22)14-9-13-4-3-5-15(13)20-18(14)23-2/h6-9H,3-5,10-11H2,1-2H3
• InChIKey: LLVPZKQRSWMUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7191284
• LogD (pH = 7.4): 2.7196534
• Log P: 2.7196603
• 摩尔折射率: 92.3865 cm^3
• 极化性: 35.191128 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4